3-(3-Chlorophenyl)propanoic acid

Base Information

• Chemical Name: 3-(3-Chlorophenyl)propanoic acid
• CAS No.: 21640-48-2
• Molecular Formula: C9H9ClO2
• Molecular Weight: 184.622
• Hs Code.: 29163990
• European Community (EC) Number: 626-900-9
• DSSTox Substance ID: DTXSID00176032
• Nikkaji Number: J136.391C
• Wikidata: Q72457414
• ChEMBL ID: CHEMBL4450225
• Mol file: 21640-48-2.mol

Synonyms:3-(3-chlorophenyl)propanoic acid;21640-48-2;3-(3-Chlorophenyl)propionic acid;Benzenepropanoic acid, 3-chloro-;3-Chlorophenylpropionic acid;MFCD01310801;3-Chlorobenzenepropanoic acid;3-CHLOROPHENYL-3-PROPANOIC ACID;Benzenepropanoic acid,3-chloro-;3-(3-Chlorophenyl)propanoicacid;SCHEMBL80581;F9995-0939;CHEMBL4450225;DTXSID00176032;BCP04483;3-(3-Chloro-phenyl)-propionic acid;STL353609;AKOS000112332;AB08448;CS-W016980;3-(3-Chlorophenyl)propionic acid, 97%;NCGC00337419-01;AC-30053;BP-20160;DS-14838;SY017063;AM20061104;FT-0659876;EN300-24323;VU0549416-1;AB01330551-02;A815566;AJ-087/41885649;W-201891;Z185153312;LSQ

Chemical Property of 3-(3-Chlorophenyl)propanoic acid

Chemical Property:

• Appearance/Colour: white crystal
• Vapor Pressure: 0.000333mmHg at 25°C
• Melting Point: 72-76 °C(lit.)
• Refractive Index: 1.558
• Boiling Point: 306.6±17.0 °C at 760 mmHg
• PKA: 4.59(at 25℃)
• Flash Point: 139.2±20.9 °C
• PSA: 37.30000
• Density: 1.3±0.1 g/cm³
• LogP: 2.35720
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 184.0291072
• Heavy Atom Count: 12
• Complexity: 159

Purity/Quality:

98%,99%, ^*data from raw suppliers

3-(3-Chlorophenyl)propanoicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn,Xi
• Hazard Codes: Xn,Xi
• Statements: 22-41-43
• Safety Statements: 26-39

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC(=CC(=C1)Cl)CCC(=O)O

Technology Process of 3-(3-Chlorophenyl)propanoic acid

There total 15 articles about 3-(3-Chlorophenyl)propanoic acid which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 93.0%

3-chlorocinnamic acid (1866-38-2,14473-90-6) → 3-chlorohydrocinnamic acid (21640-48-2)

Guidance literature:

With platinum(IV) oxide; hydrogen; In ethyl acetate; at 20 ℃; for 48h; under 760.051 Torr;

DOI:10.1021/jo202566h

Reference yield: 82.3%

malonic acid (141-82-2) + m-Chlorobenzaldehyde (587-04-2) → 3-chlorohydrocinnamic acid (21640-48-2)

Guidance literature:

With formic acid; diethylamine; at 150 ℃;

Reference yield: 78.0%

3-iodochlorobenzene (625-99-0) + propionic acid (802294-64-0,79-09-4) → 3-chlorohydrocinnamic acid (21640-48-2)

Guidance literature:

With disodium phosphate heptahydrate; N-acetyl-β-alanine; palladium diacetate; silver(l) oxide; at 20 - 80 ℃; Schlenk technique; Inert atmosphere;

DOI:10.1002/chem.201705449

upstream raw materials:

3-chlorocinnamic acid

2-(3-chlorobenzyl)malonic acid

m-aminocinnamic acid

1-chloro-3-methylbenzene

Downstream raw materials:

1-[3-(3-Chloro-phenyl)-propyl]-piperazine

1-indoline

N-methyl-1,2,3,4-tetrahydroquinoline

Refernces

• 1、 Alkayal, Anas,Buckley, Benjamin R.,Malkov, Andrei V.,Montanaro, Stephanie,Tabas, Volodymyr,Wright, Iain A.. "Harnessing Applied Potential: Selective β-Hydrocarboxylation of Substituted Olefins". supporting information. . Retrieved 2020/02/13.
• 2、 -. "Preparation method for indanone compound". . . Retrieved 2018/08/28.